==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE (SERINE ESTERASE) 16-NOV-95 1CUC . COMPND 2 MOLECULE: CUTINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: NECTRIA HAEMATOCOCCA MPVI; . AUTHOR S.LONGHI,C.CAMBILLAU . 197 1 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8405.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 136 69.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 26 13.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 1.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . 10 5.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 31 15.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 58 29.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 1.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 2 1 0 0 0 0 0 0 2 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 1 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LADDERS PER SHEET . # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA 1 17 A R 0 0 244 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -92.7 7.5 -8.2 16.3 2 18 A T + 0 0 25 34,-0.0 30,-2.5 30,-0.0 29,-2.2 0.099 360.0 82.2-109.5 24.2 9.7 -5.1 16.3 3 19 A T + 0 0 69 27,-0.3 2,-0.4 28,-0.2 27,-0.1 -0.991 44.4 164.8-134.0 125.7 7.0 -2.7 17.5 4 20 A R + 0 0 46 -2,-0.4 52,-2.2 49,-0.0 3,-0.1 -0.989 9.7 171.2-139.6 129.5 5.8 -2.1 21.1 5 21 A D B > +A 55 0A 48 -2,-0.4 4,-2.8 50,-0.2 5,-0.3 -0.234 25.6 143.1-130.8 44.7 3.8 0.9 22.2 6 22 A D H > S+ 0 0 34 48,-2.0 4,-1.2 1,-0.2 49,-0.2 0.777 73.4 47.4 -56.9 -37.4 3.0 -0.2 25.8 7 23 A L H 4 S+ 0 0 0 47,-0.3 -1,-0.2 2,-0.2 48,-0.1 0.939 113.5 45.4 -70.8 -50.3 3.2 3.3 27.2 8 24 A I H 4 S+ 0 0 76 1,-0.2 -2,-0.2 3,-0.0 -1,-0.1 0.924 122.5 38.7 -59.9 -39.9 1.1 5.0 24.5 9 25 A N H < S+ 0 0 122 -4,-2.8 -1,-0.2 2,-0.1 -2,-0.2 0.678 95.4 109.9 -84.4 -17.6 -1.5 2.2 24.8 10 26 A G < - 0 0 14 -4,-1.2 2,-0.5 -5,-0.3 5,-0.1 -0.215 66.9-126.1 -67.3 147.2 -1.3 1.8 28.5 11 27 A N > - 0 0 114 3,-0.2 3,-1.8 1,-0.1 -1,-0.1 -0.790 9.7-144.7 -89.6 129.2 -4.0 2.8 31.0 12 28 A S G > S+ 0 0 77 -2,-0.5 3,-0.7 1,-0.3 -1,-0.1 0.667 98.2 68.7 -68.4 -14.6 -2.8 5.1 33.8 13 29 A A G 3 S+ 0 0 99 1,-0.3 -1,-0.3 80,-0.0 80,-0.0 0.630 110.3 34.4 -76.1 -14.7 -5.2 3.3 36.2 14 30 A S G < S+ 0 0 85 -3,-1.8 -1,-0.3 2,-0.0 -3,-0.2 -0.379 85.5 177.7-138.0 60.8 -3.0 0.2 35.9 15 31 A a < - 0 0 47 -3,-0.7 2,-0.1 77,-0.1 -3,-0.1 -0.290 28.3-121.5 -62.8 144.9 0.6 1.5 35.5 16 32 A A - 0 0 3 1,-0.1 36,-0.2 2,-0.1 35,-0.2 -0.414 17.6-126.4 -79.5 161.7 3.5 -0.8 35.2 17 33 A D S S+ 0 0 93 34,-0.9 80,-2.8 1,-0.2 2,-0.4 0.770 95.7 39.8 -77.3 -30.4 6.3 -0.5 37.9 18 34 A V E -bc 52 97A 1 33,-1.8 35,-2.4 78,-0.2 2,-0.5 -0.979 65.1-167.1-125.4 135.4 8.9 -0.1 35.2 19 35 A I E -bc 53 98A 0 78,-2.4 80,-2.0 -2,-0.4 2,-0.5 -0.988 6.6-164.1-126.0 120.7 8.8 1.7 31.9 20 36 A F E -bc 54 99A 0 33,-2.9 35,-2.9 -2,-0.5 2,-0.5 -0.925 1.5-168.0-107.1 120.2 11.5 1.1 29.2 21 37 A I E -bc 55 100A 0 78,-2.3 80,-1.5 -2,-0.5 2,-0.4 -0.940 13.2-175.7-111.1 124.9 11.9 3.6 26.4 22 38 A Y E -bc 56 101A 0 33,-2.5 35,-2.2 -2,-0.5 2,-0.5 -0.961 17.9-154.5-129.6 140.4 14.1 2.5 23.5 23 39 A A E - c 0 102A 0 78,-2.2 80,-1.8 -2,-0.4 9,-0.1 -0.941 19.6-140.5-115.7 124.8 15.5 4.0 20.3 24 40 A R - 0 0 18 -2,-0.5 82,-0.3 7,-0.4 9,-0.1 -0.119 24.0 -94.9 -75.2 171.7 16.4 1.9 17.4 25 41 A G > - 0 0 0 1,-0.2 3,-1.9 80,-0.2 79,-0.2 -0.297 56.7 -66.2 -82.5 170.6 19.4 2.2 15.0 26 42 A S T 3 S+ 0 0 18 1,-0.3 38,-0.2 38,-0.1 -1,-0.2 -0.264 120.1 6.0 -58.0 133.5 19.4 3.9 11.6 27 43 A T T 3 S+ 0 0 105 36,-3.3 -1,-0.3 35,-0.2 37,-0.1 0.331 94.7 143.2 77.1 -3.7 17.3 2.2 9.0 28 44 A E < - 0 0 29 -3,-1.9 -1,-0.2 35,-0.1 2,-0.1 -0.214 47.2-111.5 -73.1 157.7 15.9 -0.4 11.5 29 45 A T S > S- 0 0 91 3,-0.1 4,-2.0 2,-0.0 3,-0.4 -0.431 72.6 -1.3 -89.1 164.2 12.3 -1.7 11.4 30 46 A G T 4 S- 0 0 33 1,-0.2 -27,-0.3 2,-0.2 -6,-0.1 -0.293 104.5 -69.7 57.8-148.3 9.4 -1.1 13.7 31 47 A N T 4 S+ 0 0 7 -29,-2.2 26,-0.7 2,-0.1 -7,-0.4 0.333 133.2 48.0-118.9 7.2 10.2 1.0 16.7 32 48 A L T > S- 0 0 2 -30,-2.5 4,-1.7 -3,-0.4 3,-0.3 0.600 81.9-171.0-117.1 -19.6 12.5 -1.6 18.4 33 49 A G T < - 0 0 1 -4,-2.0 -1,-0.1 -31,-0.6 -2,-0.1 -0.202 55.8 -36.8 60.3-149.1 14.7 -2.7 15.5 34 50 A T T 4 S+ 0 0 90 1,-0.1 4,-0.4 2,-0.1 -1,-0.2 0.829 136.8 37.2 -80.6 -36.1 17.0 -5.7 16.0 35 51 A L T >> S+ 0 0 9 -3,-0.3 4,-1.6 2,-0.1 3,-0.7 0.821 99.0 72.9 -89.3 -34.5 18.1 -5.3 19.6 36 52 A G H 3X S+ 0 0 0 -4,-1.7 4,-2.6 1,-0.2 5,-0.2 0.865 92.6 54.5 -50.2 -47.3 15.1 -4.0 21.4 37 53 A P H 3> S+ 0 0 27 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.857 106.8 52.3 -58.0 -37.5 13.0 -7.2 21.4 38 54 A S H <> S+ 0 0 36 -3,-0.7 4,-1.3 -4,-0.4 -2,-0.2 0.893 111.2 46.0 -66.1 -41.6 15.9 -9.1 23.1 39 55 A I H X S+ 0 0 0 -4,-1.6 4,-2.2 1,-0.2 5,-0.2 0.944 111.8 53.7 -65.1 -46.1 16.1 -6.6 25.9 40 56 A A H X S+ 0 0 2 -4,-2.6 4,-2.7 1,-0.2 -2,-0.2 0.889 104.9 51.0 -56.2 -48.6 12.3 -6.6 26.3 41 57 A S H X S+ 0 0 62 -4,-2.2 4,-1.7 1,-0.2 -1,-0.2 0.894 111.4 49.4 -62.2 -35.2 11.9 -10.3 26.7 42 58 A N H X S+ 0 0 58 -4,-1.3 4,-1.6 2,-0.2 -1,-0.2 0.897 111.8 47.7 -67.5 -42.0 14.5 -10.4 29.4 43 59 A L H X S+ 0 0 0 -4,-2.2 4,-3.0 1,-0.2 5,-0.4 0.897 110.6 52.5 -64.9 -40.4 12.9 -7.4 31.3 44 60 A E H X S+ 0 0 32 -4,-2.7 4,-1.7 1,-0.2 -1,-0.2 0.846 107.4 52.5 -63.8 -34.3 9.5 -9.2 30.9 45 61 A S H < S+ 0 0 104 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.854 115.5 41.3 -67.6 -36.8 11.0 -12.3 32.5 46 62 A A H < S+ 0 0 37 -4,-1.6 -2,-0.2 1,-0.1 -1,-0.1 0.907 130.0 23.0 -78.5 -45.4 12.3 -10.3 35.5 47 63 A F H < S- 0 0 47 -4,-3.0 -3,-0.2 1,-0.1 -2,-0.2 0.546 110.1-108.5-102.1 -8.2 9.4 -8.0 36.1 48 64 A G >X - 0 0 31 -4,-1.7 3,-1.1 -5,-0.4 4,-0.9 0.128 34.2 -85.0 91.0 149.0 6.5 -9.9 34.6 49 65 A K T 34 S+ 0 0 121 1,-0.3 3,-0.2 2,-0.2 -1,-0.1 0.795 134.0 42.2 -58.8 -30.2 4.6 -9.0 31.4 50 66 A D T 34 S+ 0 0 149 1,-0.2 -1,-0.3 -6,-0.1 -33,-0.1 0.533 105.3 65.8 -94.7 -4.4 2.4 -6.7 33.5 51 67 A G T <4 S+ 0 0 11 -3,-1.1 -33,-1.8 -35,-0.2 -34,-0.9 0.634 103.2 43.4 -91.8 -11.6 5.3 -5.3 35.5 52 68 A V E < - b 0 18A 0 -4,-0.9 2,-0.5 -36,-0.2 -33,-0.2 -0.991 63.2-151.8-139.8 139.0 7.0 -3.6 32.7 53 69 A W E - b 0 19A 26 -35,-2.4 -33,-2.9 -2,-0.4 2,-0.5 -0.938 13.5-153.7-107.8 132.2 5.9 -1.4 29.7 54 70 A I E + b 0 20A 0 -2,-0.5 -48,-2.0 -35,-0.2 2,-0.4 -0.937 16.2 178.5-107.2 124.2 8.1 -1.5 26.6 55 71 A Q E -Ab 5 21A 1 -35,-2.9 -33,-2.5 -2,-0.5 -50,-0.2 -0.959 12.3-159.5-133.9 116.0 8.0 1.6 24.4 56 72 A G E - b 0 22A 0 -52,-2.2 2,-0.9 -2,-0.4 -33,-0.2 -0.573 31.8-108.3 -87.1 155.9 10.0 2.1 21.2 57 73 A V + 0 0 0 -35,-2.2 -33,-0.3 -26,-0.7 25,-0.1 -0.772 60.1 144.0 -87.9 110.3 10.6 5.6 19.9 58 74 A G > + 0 0 14 -2,-0.9 3,-2.4 23,-0.1 -1,-0.1 0.125 30.4 67.3-114.7-131.6 8.4 5.9 16.8 59 75 A G T 3 S+ 0 0 43 1,-0.3 19,-0.1 3,-0.1 -2,-0.0 -0.196 116.9 9.6 52.9-119.9 6.5 8.8 15.4 60 76 A A T 3 S+ 0 0 37 17,-0.2 2,-1.3 1,-0.1 -1,-0.3 0.586 106.1 96.9 -68.2 -14.1 8.8 11.5 14.2 61 77 A Y < + 0 0 1 -3,-2.4 -1,-0.1 17,-0.2 13,-0.0 -0.676 42.7 167.1 -82.4 97.4 11.9 9.3 14.7 62 78 A R - 0 0 160 -2,-1.3 -35,-0.2 2,-0.0 -1,-0.2 0.540 40.3-134.0 -85.4 -12.5 12.5 8.0 11.1 63 79 A A - 0 0 2 1,-0.2 -36,-3.3 -37,-0.1 2,-0.2 0.897 36.9-177.0 55.6 49.6 16.0 6.7 11.9 64 80 A T > - 0 0 62 -38,-0.2 3,-0.5 1,-0.1 4,-0.4 -0.493 33.3-134.3 -79.3 139.6 17.4 8.2 8.7 65 81 A L G > S+ 0 0 101 1,-0.2 3,-1.4 -2,-0.2 4,-0.3 0.906 105.2 56.5 -60.0 -42.7 21.0 7.7 7.7 66 82 A G G > S+ 0 0 50 1,-0.2 3,-1.5 2,-0.2 -1,-0.2 0.791 92.2 68.7 -62.3 -27.5 21.4 11.3 6.9 67 83 A D G X S+ 0 0 36 -3,-0.5 3,-1.4 1,-0.3 -1,-0.2 0.684 81.1 76.9 -68.3 -14.9 20.4 12.5 10.3 68 84 A N G < S+ 0 0 14 -3,-1.4 -1,-0.3 -4,-0.4 -2,-0.2 0.801 89.9 57.6 -62.2 -29.6 23.6 11.1 11.8 69 85 A A G < S+ 0 0 84 -3,-1.5 -1,-0.3 -4,-0.3 -2,-0.2 0.568 83.6 104.8 -78.5 -13.0 25.4 14.1 10.3 70 86 A L S X S- 0 0 72 -3,-1.4 3,-2.4 -4,-0.2 5,-0.1 -0.300 92.5 -88.7 -67.1 157.9 23.2 16.6 12.2 71 87 A P T 3 S+ 0 0 116 0, 0.0 4,-0.1 0, 0.0 -1,-0.1 0.806 123.7 29.5 -32.5 -58.7 24.7 18.4 15.3 72 88 A R T 3 S- 0 0 77 2,-0.5 40,-0.2 1,-0.0 3,-0.1 0.253 120.2 -95.4 -98.4 19.1 23.8 16.0 18.0 73 89 A G S < S+ 0 0 1 -3,-2.4 2,-0.3 1,-0.2 36,-0.2 0.564 102.0 42.4 84.4 6.1 23.8 12.9 15.9 74 90 A T S S- 0 0 6 34,-0.1 -2,-0.5 -6,-0.1 -1,-0.2 -0.961 92.8 -73.0-166.8 174.6 20.1 12.9 15.2 75 91 A S > - 0 0 16 -2,-0.3 4,-2.1 1,-0.1 5,-0.1 -0.429 28.2-127.2 -84.0 154.2 17.2 15.3 14.3 76 92 A S H > S+ 0 0 69 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.854 112.8 57.3 -62.7 -36.8 15.5 17.9 16.6 77 93 A A H > S+ 0 0 53 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.903 107.3 47.2 -62.4 -40.6 12.2 16.3 15.6 78 94 A A H > S+ 0 0 0 2,-0.2 4,-2.4 -18,-0.2 -2,-0.2 0.908 110.5 51.8 -68.3 -41.6 13.4 12.8 16.9 79 95 A I H X S+ 0 0 5 -4,-2.1 4,-2.7 1,-0.2 5,-0.2 0.928 109.6 50.8 -59.8 -42.9 14.7 14.4 20.1 80 96 A R H X S+ 0 0 164 -4,-2.4 4,-2.3 2,-0.2 -1,-0.2 0.890 107.6 53.4 -60.6 -41.2 11.3 16.0 20.6 81 97 A E H X S+ 0 0 52 -4,-1.8 4,-1.6 2,-0.2 -2,-0.2 0.960 112.2 43.3 -60.0 -50.5 9.6 12.7 20.1 82 98 A M H X S+ 0 0 0 -4,-2.4 4,-2.1 1,-0.2 -2,-0.2 0.887 112.0 52.8 -65.6 -38.2 11.7 11.0 22.8 83 99 A L H X S+ 0 0 24 -4,-2.7 4,-2.4 1,-0.2 -1,-0.2 0.900 108.0 53.4 -61.8 -40.5 11.3 13.9 25.2 84 100 A G H X S+ 0 0 17 -4,-2.3 4,-2.5 -5,-0.2 -1,-0.2 0.846 106.6 51.4 -62.7 -35.5 7.6 13.6 24.7 85 101 A L H X S+ 0 0 1 -4,-1.6 4,-2.4 2,-0.2 -2,-0.2 0.907 110.2 48.0 -69.6 -40.4 7.7 9.9 25.6 86 102 A F H X S+ 0 0 0 -4,-2.1 4,-2.1 2,-0.2 -2,-0.2 0.909 113.8 48.7 -62.7 -42.7 9.6 10.5 28.8 87 103 A Q H X S+ 0 0 96 -4,-2.4 4,-2.5 2,-0.2 -2,-0.2 0.924 110.5 50.1 -62.0 -46.4 7.1 13.3 29.7 88 104 A Q H X S+ 0 0 78 -4,-2.5 4,-3.0 1,-0.2 5,-0.3 0.888 109.3 52.3 -59.9 -41.2 4.2 11.0 28.9 89 105 A A H X S+ 0 0 0 -4,-2.4 4,-2.7 2,-0.2 7,-0.2 0.922 111.7 45.4 -60.7 -45.2 5.7 8.3 31.1 90 106 A N H < S+ 0 0 40 -4,-2.1 -2,-0.2 2,-0.2 -1,-0.2 0.895 115.6 47.8 -66.6 -39.1 6.0 10.7 34.0 91 107 A T H < S+ 0 0 116 -4,-2.5 -2,-0.2 2,-0.2 -1,-0.2 0.929 119.7 36.1 -69.0 -46.7 2.5 12.1 33.5 92 108 A K H < S+ 0 0 57 -4,-3.0 -2,-0.2 1,-0.2 -3,-0.2 0.927 135.2 19.8 -72.4 -45.1 0.8 8.7 33.2 93 109 A a >< + 0 0 4 -4,-2.7 3,-2.0 -5,-0.3 -1,-0.2 -0.606 62.5 170.0-130.6 77.9 2.8 6.9 35.8 94 110 A P T 3 S+ 0 0 65 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.721 81.5 51.5 -62.8 -20.0 4.6 9.2 38.2 95 111 A D T 3 S+ 0 0 145 2,-0.1 2,-0.1 -77,-0.0 -5,-0.1 0.441 86.4 108.4 -94.7 -1.5 5.7 6.3 40.5 96 112 A A < - 0 0 8 -3,-2.0 2,-0.5 -7,-0.2 -78,-0.2 -0.438 69.7-126.7 -76.1 147.0 7.2 4.2 37.7 97 113 A T E -c 18 0A 12 -80,-2.8 -78,-2.4 -2,-0.1 2,-0.3 -0.834 27.7-142.9 -91.4 133.1 10.9 3.7 37.5 98 114 A L E +cd 19 125A 3 26,-2.4 28,-2.4 -2,-0.5 29,-0.5 -0.698 20.3 179.4 -97.7 151.5 12.2 4.6 34.0 99 115 A I E -cd 20 127A 0 -80,-2.0 -78,-2.3 -2,-0.3 2,-0.3 -0.967 9.5-169.2-143.8 150.0 15.0 2.9 32.1 100 116 A A E +cd 21 128A 0 27,-2.0 29,-2.0 -2,-0.3 2,-0.3 -0.890 10.1 170.5-140.5 168.6 16.2 3.7 28.6 101 117 A G E -cd 22 129A 0 -80,-1.5 -78,-2.2 -2,-0.3 2,-0.3 -0.983 4.9-175.7-169.9 165.1 18.4 2.5 25.7 102 118 A G E -cd 23 130A 0 27,-1.6 29,-2.5 -2,-0.3 2,-0.4 -0.971 15.4-140.9-167.8 154.9 19.4 3.1 22.2 103 119 A Y E > - d 0 131A 19 -80,-1.8 3,-2.2 -2,-0.3 29,-0.2 -0.978 66.1 -37.8-125.1 132.8 21.5 1.6 19.4 104 120 A S T >> S+ 0 0 11 27,-2.5 4,-1.7 -2,-0.4 3,-1.1 -0.286 139.5 6.6 58.6-124.1 23.6 3.6 16.9 105 121 A Q H 3> S+ 0 0 0 1,-0.3 4,-2.6 2,-0.2 -1,-0.3 0.887 133.5 60.0 -56.6 -34.0 21.7 6.8 15.9 106 122 A G H <> S+ 0 0 0 -3,-2.2 4,-2.5 -82,-0.3 -1,-0.3 0.808 100.4 53.3 -61.9 -31.7 19.3 5.7 18.6 107 123 A A H <> S+ 0 0 0 -3,-1.1 4,-2.3 24,-0.3 -1,-0.2 0.894 109.6 47.4 -69.5 -41.2 22.1 5.9 21.2 108 124 A A H X S+ 0 0 2 -4,-1.7 4,-2.4 2,-0.2 -2,-0.2 0.886 113.0 50.8 -64.2 -40.7 22.8 9.5 20.1 109 125 A L H X S+ 0 0 0 -4,-2.6 4,-2.8 2,-0.2 5,-0.2 0.937 109.6 48.4 -61.4 -48.2 19.1 10.1 20.4 110 126 A A H X S+ 0 0 0 -4,-2.5 4,-2.4 1,-0.2 5,-0.2 0.923 112.9 49.4 -59.8 -42.4 18.8 8.7 23.9 111 127 A A H X S+ 0 0 3 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.927 113.2 45.5 -64.1 -43.2 21.9 10.8 24.9 112 128 A A H X S+ 0 0 3 -4,-2.4 4,-2.1 2,-0.2 -2,-0.2 0.898 113.4 49.3 -66.5 -44.6 20.4 14.0 23.5 113 129 A S H X S+ 0 0 0 -4,-2.8 4,-1.5 2,-0.2 -1,-0.2 0.927 112.3 46.9 -60.0 -48.0 17.0 13.5 24.9 114 130 A I H < S+ 0 0 0 -4,-2.4 3,-0.3 -5,-0.2 -2,-0.2 0.911 109.3 55.5 -63.9 -38.7 18.3 12.7 28.4 115 131 A E H < S+ 0 0 65 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.930 115.4 37.8 -57.8 -46.3 20.6 15.8 28.2 116 132 A D H < S+ 0 0 74 -4,-2.1 -1,-0.2 -5,-0.1 -2,-0.2 0.603 93.5 115.9 -80.3 -17.8 17.6 18.1 27.5 117 133 A L S < S- 0 0 3 -4,-1.5 -3,-0.0 -3,-0.3 5,-0.0 -0.242 81.1 -93.7 -60.0 143.0 15.2 16.3 29.8 118 134 A D >> - 0 0 93 1,-0.2 4,-2.7 2,-0.1 3,-1.0 -0.300 37.2-128.9 -52.6 129.2 13.7 18.1 32.9 119 135 A S H 3> S+ 0 0 66 1,-0.3 4,-1.9 2,-0.2 -1,-0.2 0.781 105.5 60.3 -57.5 -30.5 16.0 17.1 35.7 120 136 A A H 34 S+ 0 0 53 2,-0.2 -1,-0.3 1,-0.2 4,-0.3 0.879 112.2 38.1 -67.6 -34.6 13.2 15.9 37.9 121 137 A I H X4 S+ 0 0 11 -3,-1.0 3,-1.6 2,-0.2 4,-0.3 0.872 111.5 59.3 -82.8 -36.6 12.2 13.3 35.3 122 138 A R H >< S+ 0 0 33 -4,-2.7 3,-1.9 1,-0.3 -2,-0.2 0.885 97.0 61.9 -58.0 -37.8 15.8 12.5 34.5 123 139 A D T 3< S+ 0 0 110 -4,-1.9 -1,-0.3 1,-0.3 -2,-0.2 0.728 97.1 60.5 -59.4 -24.4 16.3 11.6 38.1 124 140 A K T < S+ 0 0 71 -3,-1.6 -26,-2.4 -4,-0.3 2,-1.1 0.508 78.1 96.3 -82.7 -8.0 13.7 8.8 37.6 125 141 A I E < -d 98 0A 0 -3,-1.9 -26,-0.2 -4,-0.3 3,-0.1 -0.767 56.5-171.0 -85.9 103.3 15.7 7.1 34.9 126 142 A A E - 0 0 1 -28,-2.4 2,-0.3 -2,-1.1 -27,-0.2 0.747 63.4 -8.9 -64.6 -33.0 17.5 4.4 36.9 127 143 A G E -d 99 0A 0 -29,-0.5 -27,-2.0 -3,-0.1 2,-0.4 -0.963 54.2-156.3-166.0 153.5 19.8 3.3 34.1 128 144 A T E -de 100 151A 0 22,-2.5 24,-1.9 -2,-0.3 2,-0.4 -1.000 8.8-156.6-138.1 131.5 20.5 3.7 30.3 129 145 A V E -de 101 152A 0 -29,-2.0 -27,-1.6 -2,-0.4 2,-0.4 -0.929 8.0-166.3-110.5 137.5 22.3 1.3 28.0 130 146 A L E -de 102 153A 0 22,-2.7 24,-3.2 -2,-0.4 2,-0.4 -0.987 1.7-164.9-125.5 128.4 23.9 2.5 24.8 131 147 A F E S-de 103 154A 0 -29,-2.5 -27,-2.5 -2,-0.4 -24,-0.3 -0.931 76.6 -4.8-112.7 133.4 25.1 0.2 21.9 132 148 A G S S- 0 0 0 22,-2.5 2,-0.6 -2,-0.4 -1,-0.2 0.929 85.1-154.7 50.6 52.2 27.4 1.4 19.2 133 149 A Y > - 0 0 0 21,-0.4 3,-2.0 -3,-0.3 4,-0.3 -0.455 10.1-157.7 -65.2 109.2 27.2 4.9 20.7 134 150 A T T 3 S+ 0 0 4 -30,-0.7 4,-0.2 -2,-0.6 -1,-0.2 0.631 92.4 45.5 -66.1 -16.6 28.0 7.3 17.8 135 151 A K T 3> S+ 0 0 43 1,-0.1 4,-2.6 2,-0.1 6,-0.3 0.046 77.1 116.9-113.8 26.7 29.0 10.1 20.2 136 152 A N T <4>S+ 0 0 36 -3,-2.0 5,-3.0 25,-0.4 6,-0.3 0.937 82.4 36.5 -58.7 -50.8 31.1 7.9 22.4 137 153 A L T >45S+ 0 0 75 24,-0.4 3,-1.4 -4,-0.3 -1,-0.2 0.954 118.3 50.6 -67.6 -46.9 34.4 9.7 21.7 138 154 A Q T 345S+ 0 0 77 1,-0.3 -2,-0.2 -4,-0.2 -1,-0.2 0.852 119.2 36.5 -60.2 -40.6 32.8 13.2 21.5 139 155 A N T ><5S- 0 0 54 -4,-2.6 3,-1.9 3,-0.1 -1,-0.3 0.245 110.1-120.8 -98.5 12.4 31.0 12.8 24.8 140 156 A R T < 5S- 0 0 186 -3,-1.4 -3,-0.2 1,-0.3 -4,-0.1 0.866 72.4 -54.0 49.3 43.4 33.9 10.8 26.4 141 157 A G T 3 - 0 0 0 3,-0.5 3,-1.8 -2,-0.2 -31,-0.1 -0.988 47.2-108.3-106.6 121.0 25.5 11.0 28.5 144 160 A P T 3 S+ 0 0 30 0, 0.0 -5,-0.0 0, 0.0 0, 0.0 -0.250 99.1 8.1 -52.6 136.1 25.5 14.8 29.2 145 161 A N T 3 S+ 0 0 107 1,-0.2 -23,-0.0 -29,-0.0 -3,-0.0 0.587 109.9 104.1 68.2 16.0 23.9 15.7 32.6 146 162 A Y S < S- 0 0 4 -3,-1.8 -3,-0.5 -23,-0.0 -1,-0.2 -0.985 75.3-105.7-132.6 135.0 23.6 12.0 33.6 147 163 A P > - 0 0 49 0, 0.0 3,-1.1 0, 0.0 4,-0.2 -0.241 17.1-130.9 -62.8 145.7 25.7 10.1 36.1 148 164 A A G > S+ 0 0 53 1,-0.3 3,-1.6 2,-0.2 -2,-0.0 0.849 103.9 62.2 -62.9 -35.7 28.3 7.6 35.0 149 165 A D G 3 S+ 0 0 102 1,-0.3 -1,-0.3 3,-0.0 -3,-0.0 0.710 104.2 47.6 -67.5 -19.6 27.0 4.9 37.4 150 166 A R G < S+ 0 0 54 -3,-1.1 -22,-2.5 -23,-0.1 2,-0.4 0.330 100.9 86.7 -99.0 3.5 23.6 4.8 35.6 151 167 A T E < -e 128 0A 19 -3,-1.6 2,-0.4 -24,-0.2 -22,-0.2 -0.865 50.0-179.0-109.1 137.2 25.3 4.6 32.2 152 168 A K E -e 129 0A 77 -24,-1.9 -22,-2.7 -2,-0.4 2,-0.4 -0.935 8.8-167.1-135.6 112.4 26.4 1.4 30.4 153 169 A V E -e 130 0A 41 -2,-0.4 2,-0.6 -24,-0.2 -22,-0.2 -0.849 7.1-162.0-103.0 132.6 28.1 1.8 27.0 154 170 A F E +e 131 0A 20 -24,-3.2 -22,-2.5 -2,-0.4 -21,-0.4 -0.966 24.4 158.7-113.5 105.5 28.6 -1.2 24.7 155 171 A b - 0 0 44 -2,-0.6 2,-0.1 -24,-0.2 17,-0.1 -0.941 27.7-145.1-133.0 111.3 31.2 -0.2 22.2 156 172 A K > - 0 0 72 -2,-0.4 3,-2.1 15,-0.2 2,-0.2 -0.406 26.4-100.0 -78.4 152.0 33.1 -3.0 20.4 157 173 A T T 3 S+ 0 0 144 1,-0.3 -1,-0.1 -2,-0.1 3,-0.1 -0.520 114.8 26.9 -64.3 130.5 36.7 -2.9 19.3 158 174 A G T 3 S+ 0 0 42 1,-0.2 2,-1.2 -2,-0.2 -1,-0.3 0.321 84.4 124.0 95.8 -12.6 36.6 -2.1 15.6 159 175 A D X - 0 0 3 -3,-2.1 3,-1.7 12,-0.2 4,-0.3 -0.752 46.3-164.5 -84.7 100.3 33.3 -0.3 15.8 160 176 A L G > >S+ 0 0 62 -2,-1.2 5,-2.0 1,-0.3 3,-1.1 0.662 79.0 69.0 -60.4 -23.0 34.4 3.0 14.2 161 177 A V G > 5S+ 0 0 2 6,-0.3 3,-0.7 1,-0.2 -25,-0.4 0.771 96.2 56.0 -70.9 -17.9 31.4 5.0 15.3 162 178 A b G < 5S+ 0 0 8 -3,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.560 105.0 54.5 -85.8 -4.2 32.7 4.7 18.9 163 179 A T G < 5S- 0 0 96 -3,-1.1 -1,-0.2 -4,-0.3 -2,-0.2 0.051 129.1 -84.3-121.0 23.2 35.9 6.2 17.8 164 180 A G T < 5S+ 0 0 35 -3,-0.7 2,-0.2 1,-0.3 -3,-0.2 0.497 95.2 102.2 89.8 8.0 34.6 9.4 16.2 165 181 A S < - 0 0 38 -5,-2.0 -1,-0.3 2,-0.1 -2,-0.1 -0.568 63.3-140.5-114.4 175.3 33.7 8.3 12.8 166 182 A L + 0 0 91 -2,-0.2 2,-0.3 -3,-0.1 -5,-0.1 0.237 60.0 124.1-118.8 10.7 30.5 7.5 11.0 167 183 A I - 0 0 107 -7,-0.1 2,-0.7 1,-0.1 -6,-0.3 -0.566 56.3-138.4 -76.6 129.4 31.7 4.5 9.1 168 184 A V + 0 0 86 -2,-0.3 2,-0.3 -8,-0.1 -9,-0.1 -0.816 29.1 172.9 -93.8 115.5 29.7 1.3 9.7 169 185 A A > - 0 0 32 -2,-0.7 3,-2.2 -11,-0.1 4,-0.4 -0.753 48.2 -90.1-115.9 166.8 31.9 -1.8 10.0 170 186 A A G > S+ 0 0 80 1,-0.3 3,-1.8 -2,-0.3 -11,-0.1 0.769 120.4 61.9 -47.4 -41.6 31.1 -5.4 11.0 171 187 A P G > S+ 0 0 38 0, 0.0 3,-1.5 0, 0.0 -1,-0.3 0.797 93.5 66.7 -59.9 -23.4 31.6 -4.9 14.7 172 188 A H G < S+ 0 0 5 -3,-2.2 3,-0.3 1,-0.3 -2,-0.2 0.703 101.2 49.3 -66.5 -21.2 28.8 -2.3 14.7 173 189 A L G < S+ 0 0 116 -3,-1.8 3,-0.3 -4,-0.4 -1,-0.3 0.237 91.2 83.3-102.8 13.3 26.4 -5.1 13.8 174 190 A A < + 0 0 41 -3,-1.5 4,-0.3 1,-0.2 -1,-0.2 0.090 53.1 102.6-108.3 26.6 27.6 -7.5 16.6 175 191 A Y > + 0 0 2 -3,-0.3 4,-2.3 1,-0.2 3,-0.5 0.526 47.9 100.7 -88.1 -1.0 25.6 -6.2 19.6 176 192 A G H > S+ 0 0 27 -3,-0.3 4,-1.4 1,-0.2 -1,-0.2 0.900 83.0 46.8 -48.7 -54.4 23.0 -9.0 19.6 177 193 A P H > S+ 0 0 85 0, 0.0 4,-0.8 0, 0.0 -1,-0.2 0.864 111.1 53.2 -61.2 -30.4 24.5 -11.0 22.5 178 194 A D H >4>S+ 0 0 28 -3,-0.5 5,-2.4 -4,-0.3 3,-0.6 0.912 106.5 52.9 -69.2 -40.1 25.0 -7.9 24.6 179 195 A A H 3<5S+ 0 0 0 -4,-2.3 -1,-0.2 1,-0.2 -3,-0.1 0.778 112.6 44.1 -66.9 -27.0 21.3 -7.0 24.2 180 196 A E H 3<5S+ 0 0 109 -4,-1.4 -1,-0.2 -5,-0.2 -2,-0.2 0.557 128.7 16.9 -95.8 -6.2 20.2 -10.4 25.4 181 197 A G T 5S+ 0 0 49 0, 0.0 4,-2.2 0, 0.0 5,-0.2 0.829 116.6 59.4 -57.1 -36.9 24.6 -7.9 30.1 183 199 A A H > S+ 0 0 2 0, 0.0 4,-2.9 0, 0.0 5,-0.2 0.911 113.4 56.8 -63.8 -35.0 19.2 -6.2 30.5 185 201 A E H X S+ 0 0 139 -4,-1.9 4,-2.2 1,-0.2 -2,-0.2 0.901 107.8 48.8 -58.8 -40.9 21.1 -7.5 33.6 186 202 A F H X S+ 0 0 25 -4,-2.2 4,-2.5 2,-0.2 -1,-0.2 0.933 112.4 47.3 -62.9 -47.9 22.5 -4.0 34.1 187 203 A L H X S+ 0 0 0 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.918 111.6 50.4 -61.1 -44.0 19.1 -2.3 33.8 188 204 A I H X S+ 0 0 23 -4,-2.9 4,-2.3 1,-0.2 -1,-0.2 0.926 111.0 49.7 -61.7 -43.5 17.4 -4.8 36.1 189 205 A E H X S+ 0 0 117 -4,-2.2 4,-2.3 -5,-0.2 -1,-0.2 0.927 110.4 49.7 -60.8 -45.8 20.1 -4.2 38.7 190 206 A K H X S+ 0 0 33 -4,-2.5 4,-1.8 2,-0.2 -1,-0.2 0.864 108.3 53.3 -63.3 -35.8 19.7 -0.4 38.4 191 207 A V H X S+ 0 0 1 -4,-2.2 4,-2.7 1,-0.2 5,-0.3 0.955 110.8 46.7 -64.5 -46.0 15.9 -0.7 38.8 192 208 A R H X S+ 0 0 132 -4,-2.3 4,-2.6 1,-0.2 -2,-0.2 0.874 107.6 57.5 -64.4 -35.2 16.4 -2.6 42.1 193 209 A A H < S+ 0 0 72 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.905 114.9 36.0 -62.7 -44.6 19.0 -0.2 43.4 194 210 A V H < S+ 0 0 68 -4,-1.8 -2,-0.2 1,-0.1 -1,-0.2 0.876 122.6 43.3 -77.5 -37.1 16.6 2.8 43.1 195 211 A R H < S- 0 0 109 -4,-2.7 -2,-0.2 1,-0.2 -3,-0.2 0.833 101.7-142.6 -77.5 -27.0 13.4 0.9 44.1 196 212 A G < 0 0 40 -4,-2.6 -1,-0.2 -5,-0.3 -2,-0.1 -0.509 360.0 360.0 90.5-169.5 15.1 -1.0 46.9 197 213 A S 0 0 158 -2,-0.2 -4,-0.0 -4,-0.1 -5,-0.0 -0.799 360.0 360.0-154.5 360.0 14.2 -4.6 47.6